CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195669_s0_p7_t0 (2538401)

Formula C₁₉H₁₈N₅O₂S

MW 380.44

InChIKey BXZCEAOWAGGQFE-DJOOMGCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.2607

PSA 115.26

MR 111.453

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 344.81122

PM7_Total_Energy_ev -4233.68616

PM7_Electronic_Energy_ev -34374.93243

PM7_Dipole_Debye 8.30118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.795

PM7_LUMO_Energy_ev -8.626

PM7_COSMO_Area_square_ang 366.29

PM7_COSMO_Volue_cubic_ang 423.23

PM7_Electron_Affinity_ev 8.626

PM7_Ionization_Energy_ev 11.795

PM7_Energy_Gap_ev 3.169

PM7_Global_Hardness_ev 1.5845

PM7_Global_Softness_ev 0.6311139160618492

PM7_Chemical_Potential_ev -10.2105

PM7_Electronigativity_ev 10.2105

PM7_Back_Donation_Energy_ev -0.396125

PM7_Electrophilicity_ev 32.89817300410224

OPENEYE_Name (2~{R})-2-(5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-ylium-3-yl)-2-(1-oxoisoindolin-2-yl)-~{N}-thiazol-2-yl-acetamide

SMILES c1ccc2c(c1)C(=O)N(C2)C([C+]3C4=C(CCC4)N=N3)C(=O)Nc5nccs5

Canonical_SMILES O=C([C@H](N1Cc2c(C1=O)cccc2)[C@@H]1N=NC2=C1CCC2)Nc1nccs1

InChI 1/C19H15N5O2S/c25-17(21-19-20-8-9-27-19)16(15-13-6-3-7-14(13)22-23-15)24-10-11-4-1-2-5-12(11)18(24)26/h1-2,4-5,8-9,16H,3,6-7,10H2/p+1/fC19H16N5O2S/h21H/q+1

InChI_3D 1S/C19H17N5O2S/c25-17(21-19-20-8-9-27-19)16(15-13-6-3-7-14(13)22-23-15)24-10-11-4-1-2-5-12(11)18(24)26/h1-2,4-5,8-9,15-16H,3,6-7,10H2,(H,20,21,25)/t15-,16-/m1/s1

AuxInfo 1/5/N:2,1,18,4,3,16,17,5,6,15,8,7,11,12,13,19,14,10,9,20,24,23,21,22,26,25,27/F:m/CRV:15+1,25-1/rA:43cCCCCCCCCCCCCC+CCCCCCNNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s7;;d11;s11;;s8;s11;s12;s16s17;s13s14;s5d9;s13;s10s15s19;s12d21;s9s14;d10;d14;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.4036,-3.5399,0;5.4036,-3.5387,0;1.736,-.0013,0;1.736,1.0058,0;5.902,-1.9976,0;2.6938,-.3126,0;7.3736,1.3115,0;8.3249,1.003,0;6.7858,.5024,0;5.0359,-.4977,0;2.6938,1.3168,0;7.373,2.3115,0;8.9122,1.8124,0;8.3239,2.6213,0;5.0358,.5023,0;6.7118,-2.5871,0;7.3738,-.3068,0;3.2858,.5022,0;8.3248,.0025,0;5.9019,-.9976,0;3.0028,-1.2637,0;4.1699,-.9977,0;5.09,-2.5889,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.6976,-3.9444,0;5.1104,-3.9437,0;2.4905,1.7736,0;3.1268,1.5668,0;6.8758,2.2589,0;7.2687,2.8005,0;9.2836,2.1472,0;9.284,1.4781,0;8.1203,3.078,0;8.7568,2.8716,0;5.0358,1.0023,0;6.3349,-.7476,0;

Duplicates CHEMBL5195669_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p7_t0.sdf

Formula	C₁₉H₁₈N₅O₂S
MW	380.44
InChIKey	BXZCEAOWAGGQFE-DJOOMGCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.2607
PSA	115.26
MR	111.453
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	344.81122
PM7_Total_Energy_ev	-4233.68616
PM7_Electronic_Energy_ev	-34374.93243
PM7_Dipole_Debye	8.30118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.795
PM7_LUMO_Energy_ev	-8.626
PM7_COSMO_Area_square_ang	366.29
PM7_COSMO_Volue_cubic_ang	423.23
PM7_Electron_Affinity_ev	8.626
PM7_Ionization_Energy_ev	11.795
PM7_Energy_Gap_ev	3.169
PM7_Global_Hardness_ev	1.5845
PM7_Global_Softness_ev	0.6311139160618492
PM7_Chemical_Potential_ev	-10.2105
PM7_Electronigativity_ev	10.2105
PM7_Back_Donation_Energy_ev	-0.396125
PM7_Electrophilicity_ev	32.89817300410224
OPENEYE_Name	(2~{R})-2-(5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-ylium-3-yl)-2-(1-oxoisoindolin-2-yl)-~{N}-thiazol-2-yl-acetamide
SMILES	c1ccc2c(c1)C(=O)N(C2)C([C+]3C4=C(CCC4)N=N3)C(=O)Nc5nccs5
Canonical_SMILES	O=C([C@H](N1Cc2c(C1=O)cccc2)[C@@H]1N=NC2=C1CCC2)Nc1nccs1
InChI	1/C19H15N5O2S/c25-17(21-19-20-8-9-27-19)16(15-13-6-3-7-14(13)22-23-15)24-10-11-4-1-2-5-12(11)18(24)26/h1-2,4-5,8-9,16H,3,6-7,10H2/p+1/fC19H16N5O2S/h21H/q+1
InChI_3D	1S/C19H17N5O2S/c25-17(21-19-20-8-9-27-19)16(15-13-6-3-7-14(13)22-23-15)24-10-11-4-1-2-5-12(11)18(24)26/h1-2,4-5,8-9,15-16H,3,6-7,10H2,(H,20,21,25)/t15-,16-/m1/s1
AuxInfo	1/5/N:2,1,18,4,3,16,17,5,6,15,8,7,11,12,13,19,14,10,9,20,24,23,21,22,26,25,27/F:m/CRV:15+1,25-1/rA:43cCCCCCCCCCCCCC+CCCCCCNNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s7;;d11;s11;;s8;s11;s12;s16s17;s13s14;s5d9;s13;s10s15s19;s12d21;s9s14;d10;d14;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.4036,-3.5399,0;5.4036,-3.5387,0;1.736,-.0013,0;1.736,1.0058,0;5.902,-1.9976,0;2.6938,-.3126,0;7.3736,1.3115,0;8.3249,1.003,0;6.7858,.5024,0;5.0359,-.4977,0;2.6938,1.3168,0;7.373,2.3115,0;8.9122,1.8124,0;8.3239,2.6213,0;5.0358,.5023,0;6.7118,-2.5871,0;7.3738,-.3068,0;3.2858,.5022,0;8.3248,.0025,0;5.9019,-.9976,0;3.0028,-1.2637,0;4.1699,-.9977,0;5.09,-2.5889,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.6976,-3.9444,0;5.1104,-3.9437,0;2.4905,1.7736,0;3.1268,1.5668,0;6.8758,2.2589,0;7.2687,2.8005,0;9.2836,2.1472,0;9.284,1.4781,0;8.1203,3.078,0;8.7568,2.8716,0;5.0358,1.0023,0;6.3349,-.7476,0;
Duplicates	CHEMBL5195669_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p7_t0.sdf